| Title: | Hydroamination_S_initial_TS152_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490630 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS152_0 | |||
| C | -3.977628 | 2.380268 | -1.521791 |
| C | -5.026723 | 1.865485 | -2.459071 |
| C | -6.312067 | 1.479825 | -1.733996 |
| C | -6.722804 | 2.687678 | -0.898062 |
| H | -4.542988 | 0.995520 | -2.948956 |
| H | -7.105259 | 1.221415 | -2.453036 |
| H | -7.039041 | 3.519999 | -1.546811 |
| C | -3.167815 | 3.536144 | -1.916788 |
| C | -1.813050 | 3.599712 | -1.544711 |
| C | -3.708112 | 4.583004 | -2.691329 |
| C | -1.017730 | 4.671753 | -1.934301 |
| H | -1.363598 | 2.795781 | -0.963208 |
| C | -2.918511 | 5.662273 | -3.062498 |
| H | -4.762568 | 4.582198 | -2.971109 |
| C | -1.571754 | 5.704512 | -2.687639 |
| H | 0.025480 | 4.691630 | -1.615016 |
| H | -3.355473 | 6.475768 | -3.647703 |
| H | -0.951758 | 6.556293 | -2.983325 |
| C | -3.413053 | 1.416056 | -0.550864 |
| H | -2.883812 | 1.886717 | 0.292340 |
| H | -4.153883 | 0.684975 | -0.194768 |
| H | -1.675838 | -4.201834 | 6.220247 |
| C | -0.867497 | -3.984032 | 5.524877 |
| C | -0.245719 | -2.618123 | 5.847424 |
| H | -0.116427 | -4.766662 | 5.608531 |
| H | -1.269588 | -4.006076 | 4.515859 |
| C | 0.902069 | -2.358608 | 4.885291 |
| C | -1.298811 | -1.514394 | 5.677506 |
| C | 0.204065 | -2.626133 | 7.310816 |
| C | -3.300609 | -0.742115 | 2.267891 |
| C | 0.657473 | -2.324683 | 3.514739 |
| C | 2.208956 | -2.142243 | 5.306611 |
| H | -0.856710 | -0.542196 | 5.880140 |
| H | -2.121491 | -1.673572 | 6.372356 |
| H | -1.701757 | -1.503392 | 4.669376 |
| H | -0.654052 | -2.814958 | 7.953026 |
| H | 0.628477 | -1.665055 | 7.590094 |
| H | 0.937061 | -3.409007 | 7.491578 |
| C | -3.995107 | -1.590472 | 1.409078 |
| C | -3.966222 | 0.215662 | 3.014077 |
| H | -2.236887 | -0.852865 | 2.395548 |
| C | 1.661602 | -2.069437 | 2.603166 |
| H | -0.338036 | -2.495637 | 3.134803 |
| C | 3.222725 | -1.892079 | 4.399522 |
| H | 2.458332 | -2.154074 | 6.354721 |
| C | -3.399443 | -2.830224 | 0.887066 |
| C | -5.352124 | -1.327211 | 1.206649 |
| C | -5.346701 | 0.371635 | 2.933356 |
| H | -3.380697 | 0.804311 | 3.700818 |
| C | 2.962166 | -1.841918 | 3.034770 |
| H | 1.434112 | -2.043058 | 1.550427 |
| H | 4.226641 | -1.710675 | 4.757622 |
| C | -2.023554 | -2.973361 | 0.571759 |
| C | -4.184834 | -3.962939 | 0.854714 |
| C | -6.007427 | -0.369289 | 1.952636 |
| H | -5.912745 | -1.900787 | 0.483534 |
| C | -6.156862 | 1.161094 | 3.950972 |
| C | 4.056146 | -1.547969 | 2.093178 |
| O | -1.195507 | -1.850442 | 0.588656 |
| C | -1.462639 | -4.214077 | 0.347832 |
| H | -5.222723 | -3.899779 | 1.145283 |
| C | -3.682861 | -5.221080 | 0.477958 |
| H | -7.069747 | -0.244945 | 1.801424 |
| C | -7.179677 | 2.093632 | 3.291088 |
| C | -6.910093 | 0.115903 | 4.794168 |
| C | -5.285329 | 1.988279 | 4.899680 |
| C | 3.960100 | -0.467265 | 1.185217 |
| C | 5.220151 | -2.274345 | 2.127552 |
| P | -0.421095 | -1.417192 | -0.769076 |
| C | -2.295109 | -5.358515 | 0.223026 |
| C | 0.007914 | -4.357889 | 0.263970 |
| C | -4.517031 | -6.354343 | 0.371939 |
| H | -6.700107 | 2.912391 | 2.760748 |
| H | -7.815581 | 2.531897 | 4.057034 |
| H | -7.825240 | 1.559315 | 2.599046 |
| H | -7.474126 | 0.606543 | 5.584153 |
| H | -6.207443 | -0.578038 | 5.250535 |
| H | -7.602552 | -0.455083 | 4.181037 |
| H | -4.690056 | 2.723701 | 4.364441 |
| H | -4.621550 | 1.349962 | 5.477294 |
| H | -5.924952 | 2.525106 | 5.596885 |
| O | 2.786487 | 0.291455 | 1.197654 |
| C | 5.022495 | -0.076625 | 0.399681 |
| H | 5.307886 | -3.100443 | 2.818534 |
| C | 6.293236 | -1.990087 | 1.260698 |
| O | -0.087485 | -2.817800 | -1.514573 |
| N | 0.873958 | -0.736126 | -0.245568 |
| N | -1.406783 | -0.641939 | -1.747588 |
| C | -1.797471 | -6.616707 | -0.174634 |
| C | 0.726964 | -5.133829 | 1.212390 |
| C | 0.685556 | -3.673648 | -0.715078 |
| H | -5.571301 | -6.241396 | 0.577431 |
| C | -4.004377 | -7.562797 | -0.007495 |
| P | 1.872865 | 0.453636 | -0.132288 |
| C | 4.937807 | 1.147596 | -0.424894 |
| C | 6.203483 | -0.874885 | 0.386792 |
| C | 7.456003 | -2.789249 | 1.241426 |
| S | -1.869706 | -1.013804 | -3.212360 |
| H | -2.650148 | 0.815939 | -1.099493 |
| C | -2.636749 | -7.689981 | -0.294375 |
| H | -0.746673 | -6.716156 | -0.399512 |
| C | 0.112120 | -5.777120 | 2.305130 |
| C | 2.138250 | -5.205398 | 1.079440 |
| C | 2.088273 | -3.746066 | -0.878189 |
| H | -4.649229 | -8.423040 | -0.100341 |
| O | 2.918946 | 0.295959 | -1.342214 |
| N | 1.356396 | 1.957264 | -0.112138 |
| C | 3.905835 | 1.290927 | -1.322321 |
| C | 5.894695 | 2.192404 | -0.288663 |
| C | 7.274665 | -0.628104 | -0.498174 |
| H | 7.514439 | -3.629369 | 1.918523 |
| C | 8.480830 | -2.515297 | 0.380469 |
| O | -2.891505 | -0.056110 | -3.626643 |
| O | -0.786220 | -1.269590 | -4.141041 |
| H | -2.249187 | -8.644933 | -0.614793 |
| H | -0.958824 | -5.711507 | 2.422171 |
| C | 0.859023 | -6.470420 | 3.216644 |
| C | 2.876758 | -5.936077 | 2.034464 |
| C | 2.775190 | -4.536753 | 0.018522 |
| C | 2.791107 | -3.005519 | -1.932609 |
| S | 0.556166 | 2.724249 | 0.998233 |
| C | 3.778939 | 2.408295 | -2.178130 |
| C | 5.812122 | 3.299820 | -1.172011 |
| C | 6.881334 | 2.200960 | 0.718853 |
| C | 8.383020 | -1.429614 | -0.501824 |
| H | 7.207520 | 0.203794 | -1.182325 |
| H | 9.365887 | -3.133821 | 0.368186 |
| H | 0.376634 | -6.958715 | 4.050337 |
| C | 2.252337 | -6.554075 | 3.080319 |
| H | 3.950189 | -5.988321 | 1.923998 |
| H | 3.845350 | -4.643287 | -0.076416 |
| C | 2.217114 | -2.738924 | -3.172776 |
| C | 4.097673 | -2.565385 | -1.719138 |
| O | -0.757594 | 2.128889 | 1.266441 |
| O | 0.571739 | 4.153383 | 0.698602 |
| C | 4.768481 | 3.364380 | -2.112910 |
| C | 2.638956 | 2.554935 | -3.093593 |
| C | 6.766357 | 4.333923 | -1.062011 |
| C | 7.774896 | 3.231553 | 0.814119 |
| H | 6.916228 | 1.390222 | 1.430325 |
| H | 9.190974 | -1.231109 | -1.190443 |
| H | 2.825145 | -7.106611 | 3.810350 |
| C | 2.918798 | -2.054199 | -4.148409 |
| H | 1.218864 | -3.070983 | -3.403134 |
| C | 4.795664 | -1.900312 | -2.703825 |
| H | 4.573723 | -2.732902 | -0.764856 |
| H | 4.742382 | 4.208397 | -2.785772 |
| C | 2.154125 | 3.825456 | -3.395704 |
| C | 2.012631 | 1.467764 | -3.702288 |
| H | 6.706655 | 5.165050 | -1.749667 |
| C | 7.729974 | 4.299133 | -0.094311 |
| H | 8.518220 | 3.230561 | 1.597066 |
| C | 4.223732 | -1.622175 | -3.943086 |
| H | 2.413120 | -1.868141 | -5.081306 |
| H | 5.809457 | -1.595872 | -2.490203 |
| C | 1.126381 | 4.003428 | -4.302764 |
| H | 2.578296 | 4.689536 | -2.906098 |
| C | 0.960133 | 1.650697 | -4.577360 |
| H | 2.352113 | 0.463230 | -3.510928 |
| H | 8.451103 | 5.098755 | -0.011091 |
| C | 5.045640 | -0.925792 | -5.015958 |
| C | 0.511136 | 2.922650 | -4.924047 |
| H | 0.810239 | 5.011334 | -4.518750 |
| H | 0.487666 | 0.770914 | -4.985825 |
| C | -3.043440 | -4.976801 | -3.297347 |
| C | 6.178805 | -1.875990 | -5.433188 |
| C | 4.217498 | -0.577164 | -6.255868 |
| C | 5.643752 | 0.376984 | -4.469033 |
| C | -0.602231 | 3.079653 | -5.946258 |
| C | -4.297799 | -4.927318 | -2.701594 |
| C | -2.294218 | -3.809187 | -3.457759 |
| H | 6.784197 | -1.420166 | -6.214117 |
| H | 5.767644 | -2.808451 | -5.814414 |
| H | 6.823387 | -2.107989 | -4.589132 |
| H | 4.843030 | -0.047045 | -6.971886 |
| H | 3.381652 | 0.067183 | -5.993977 |
| H | 3.840214 | -1.473555 | -6.741970 |
| H | 6.280725 | 0.197513 | -3.607677 |
| H | 4.852302 | 1.059144 | -4.171441 |
| H | 6.244407 | 0.860246 | -5.237454 |
| C | -1.909376 | 2.552151 | -5.342789 |
| C | -0.815915 | 4.539198 | -6.361906 |
| C | -0.253629 | 2.272425 | -7.205020 |
| C | -4.788501 | -3.713217 | -2.229247 |
| C | -2.781650 | -2.579629 | -3.009949 |
| H | -2.711975 | 2.617656 | -6.075225 |
| H | -2.185592 | 3.143631 | -4.473269 |
| H | -1.817080 | 1.517816 | -5.025147 |
| H | -1.582258 | 4.587721 | -7.133142 |
| H | 0.098631 | 4.966761 | -6.766843 |
| H | -1.151678 | 5.140287 | -5.520091 |
| H | -0.221209 | 1.209141 | -6.989928 |
| H | 0.715372 | 2.577686 | -7.595239 |
| H | -1.004011 | 2.438588 | -7.975468 |
| C | -4.028460 | -2.559494 | -2.381798 |
| C | 2.859721 | 2.934585 | 2.480630 |
| C | 1.529647 | 2.509582 | 2.502148 |
| C | 3.725591 | 2.640628 | 3.526046 |
| C | 1.067367 | 1.819956 | 3.621837 |
| C | 3.254825 | 1.931634 | 4.628747 |
| C | 1.924890 | 1.532252 | 4.681937 |
| H | -7.542429 | 2.465265 | -0.195152 |
| H | -6.161427 | 0.595510 | -1.092934 |
| H | -5.245141 | 2.596066 | -3.251153 |
| N | -5.516312 | 3.126874 | -0.179941 |
| H | -5.333676 | 2.512966 | 0.618941 |
| S | -5.588416 | 4.750401 | 0.413945 |
| O | -6.490886 | 4.743760 | 1.548134 |
| O | -5.851483 | 5.584469 | -0.741347 |
| C | -3.938891 | 4.990584 | 1.004625 |
| C | -3.464606 | 4.171242 | 2.029764 |
| C | -3.199295 | 6.061052 | 0.508965 |
| C | -2.212215 | 4.423246 | 2.572388 |
| H | -4.057190 | 3.336284 | 2.412572 |
| C | -1.952657 | 6.324744 | 1.068018 |
| H | -3.594679 | 6.673895 | -0.303422 |
| C | -1.490802 | 5.509071 | 2.092089 |
| H | -1.791724 | 3.788190 | 3.350629 |
| H | -1.331550 | 7.148964 | 0.717444 |
| N | -0.187567 | 5.821388 | 2.714053 |
| O | 0.393479 | 6.803222 | 2.321852 |
| O | 0.192867 | 5.087482 | 3.599456 |
| F | -0.183350 | 1.413385 | 3.745167 |
| F | 1.470884 | 0.893920 | 5.749275 |
| F | 4.067243 | 1.653976 | 5.630880 |
| F | 3.347641 | 3.577294 | 1.437538 |
| F | 4.991524 | 3.023275 | 3.481424 |
| F | -5.023819 | -6.021939 | -2.590353 |
| F | -5.979826 | -3.659586 | -1.653332 |
| F | -4.540904 | -1.433793 | -1.900910 |
| F | -1.126424 | -3.933743 | -4.044866 |
| F | -2.571105 | -6.132076 | -3.732415 |
| Charge: |